2-({[1-(furan-3-ylmethyl)piperidin-4-yl]oxy}methyl)pyridine

• ChemBase ID: 563910
• Molecular Formular: C16H20N2O2
• Molecular Mass: 272.3422
• Monoisotopic Mass: 272.15247789
• SMILES: c1(cocc1)CN1CCC(CC1)OCc1ncccc1
• Canonical SMILES: c1ccc(nc1)COC1CCN(CC1)Cc1cocc1
• InChI: InChI=1S/C16H20N2O2/c1-2-7-17-15(3-1)13-20-16-4-8-18(9-5-16)11-14-6-10-19-12-14/h1-3,6-7,10,12,16H,4-5,8-9,11,13H2
• InChIKey: WACRTHLHAVFOHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[1-(furan-3-ylmethyl)piperidin-4-yl]oxy}methyl)pyridine
• IUPAC Traditional name: 2-({[1-(furan-3-ylmethyl)piperidin-4-yl]oxy}methyl)pyridine
• Synonyms: 2-({[1-(3-furylmethyl)piperidin-4-yl]oxy}methyl)pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.079904
• LogD (pH = 7.4): 0.699388
• Log P: 1.6043468
• Molar Refractivity: 77.5231 cm^3
• Polarizability: 30.259386 Å^3
• Polar Surface Area: 38.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.65
• LOG S: -0.29
• Polar Surface Area: 38.5 Å^2
• Rotatable Bonds: 5